Chemoinformaics analysis of Syringalide B
Molecular Weight | 476.478 | nRot | 9 |
Heavy Atom Molecular Weight | 448.254 | nRig | 20 |
Exact Molecular Weight | 476.168 | nRing | 3 |
Solubility: LogS | -2.523 | nHRing | 1 |
Solubility: LogP | 1.833 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 66.7702 |
nHD | 5 | BPOL | 35.9018 |
QED | 0.258 |
Synth | 3.788 |
Natural Product Likeliness | 1.775 |
NR-PPAR-gamma | 0.406 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.958 |
HIA | 0.871 |
CACO-2 | -6.104 |
MDCK | 0.0000152 |
BBB | 0.12 |
PPB | 0.953086 |
VDSS | 0.472 |
FU | 0.0403887 |
CYP1A2-inh | 0.161 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.443 |
CYP2c9-sub | 0.744 |
CYP2d6-inh | 0.283 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.214 |
CL | 9.192 |
T12 | 0.905 |
hERG | 0.466 |
Ames | 0.491 |
ROA | 0.061 |
SkinSen | 0.952 |
Carcinogencity | 0.043 |
EI | 0.026 |
Respiratory | 0.046 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.841543 |